2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine

C41H25N3 — CID 88897371

IUPAC2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine
SMILESc1cncc(-c2cnc(-c3c4ccccc4c(-c4cccc5c4ccc4cc6ccccc6cc45)c4ccccc34)nc2)c1
InChIInChI=1S/C41H25N3/c1-2-10-27-22-38-28(21-26(27)9-1)18-19-32-31(38)16-7-17-33(32)39-34-12-3-5-14-36(34)40(37-15-6-4-13-35(37)39)41-43-24-30(25-44-41)29-11-8-20-42-23-29/h1-25H
InChIKeyVVEUPGNAXNAJBH-UHFFFAOYSA-N
MW559.67 g/mol
LogP10.64
Rot. Bonds3

About 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine

2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine (PubChem CID 88897371) has the molecular formula C41H25N3 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine
PubChem CID88897371
Molecular FormulaC41H25N3
Molecular Weight559.67 g/mol
Exact Mass559.20
IUPAC Name2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine
SMILESc1cncc(-c2cnc(-c3c4ccccc4c(-c4cccc5c4ccc4cc6ccccc6cc45)c4ccccc34)nc2)c1
InChIInChI=1S/C41H25N3/c1-2-10-27-22-38-28(21-26(27)9-1)18-19-32-31(38)16-7-17-33(32)39-34-12-3-5-14-36(34)40(37-15-6-4-13-35(37)39)41-43-24-30(25-44-41)29-11-8-20-42-23-29/h1-25H
InChIKeyVVEUPGNAXNAJBH-UHFFFAOYSA-N
XLogP10.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine
CID 88897364
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine
CID 88869029
5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline
CID 88868892
4,11-bis(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 123941772
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
2-[9,10-di(phenanthren-9-yl)anthracen-2-yl]-5-pyridin-3-ylpyridine
CID 90361500
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]pyridine
CID 88551707
2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine
CID 88869032
4-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)benzo[a]anthracene
CID 122368009
4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 168838299

Frequently Asked Questions

What is the IUPAC name of 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine?
The IUPAC name of 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine (CID 88897371) is 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine.
What is the SMILES notation for 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine?
The canonical SMILES for 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine is c1cncc(-c2cnc(-c3c4ccccc4c(-c4cccc5c4ccc4cc6ccccc6cc45)c4ccccc34)nc2)c1.
What is the InChIKey of 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine?
The InChIKey is VVEUPGNAXNAJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3/c1-2-10-27-22-38-28(21-26(27)9-1)18-19-32-31(38)16-7-17-33(32)39-34-12-3-5-14-36(34)40(37-15-6-4-13-35(37)39)41-43-24-30(25-44-41)29-11-8-20-42-23-29/h1-25H.
What are the key properties of 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine?
2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine has a molecular weight of 559.67 g/mol, XLogP of 10.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine is sourced from PubChem (CID 88897371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).